4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide

C33H35BrFN3O3 — CID 159089116

IUPAC4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide
SMILESCc1cc(Br)c(C)cc1O.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c(C)cc1O
InChIInChI=1S/C25H26FN3O2.C8H9BrO/c1-17-16-24(30)18(2)15-23(17)29-13-11-28(12-14-29)22-9-3-19(4-10-22)25(31)27-21-7-5-20(26)6-8-21;1-5-4-8(10)6(2)3-7(5)9/h3-10,15-16,30H,11-14H2,1-2H3,(H,27,31);3-4,10H,1-2H3
InChIKeyKBVDXUMUJFVHEO-UHFFFAOYSA-N
MW620.56 g/mol
LogP7.50
Rot. Bonds4

About 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide

4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide (PubChem CID 159089116) has the molecular formula C33H35BrFN3O3 and a molecular weight of 620.56 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide
PubChem CID159089116
Molecular FormulaC33H35BrFN3O3
Molecular Weight620.56 g/mol
Exact Mass619.18
IUPAC Name4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide
SMILESCc1cc(Br)c(C)cc1O.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c(C)cc1O
InChIInChI=1S/C25H26FN3O2.C8H9BrO/c1-17-16-24(30)18(2)15-23(17)29-13-11-28(12-14-29)22-9-3-19(4-10-22)25(31)27-21-7-5-20(26)6-8-21;1-5-4-8(10)6(2)3-7(5)9/h3-10,15-16,30H,11-14H2,1-2H3,(H,27,31);3-4,10H,1-2H3
InChIKeyKBVDXUMUJFVHEO-UHFFFAOYSA-N
XLogP7.50
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide
CID 121380335
N-(4-fluorophenyl)-4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzamide;tribromoborane
CID 162161258
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761
N-(4-fluorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]benzamide
CID 174859465
4-[4-(2-methylphenyl)piperazin-1-yl]-N-phenylbenzamide
CID 44527477
N-(3-bromo-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668945
4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
CID 167838985
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide?
The IUPAC name of 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide (CID 159089116) is 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide?
The canonical SMILES for 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide is Cc1cc(Br)c(C)cc1O.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c(C)cc1O.
What is the InChIKey of 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide?
The InChIKey is KBVDXUMUJFVHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2.C8H9BrO/c1-17-16-24(30)18(2)15-23(17)29-13-11-28(12-14-29)22-9-3-19(4-10-22)25(31)27-21-7-5-20(26)6-8-21;1-5-4-8(10)6(2)3-7(5)9/h3-10,15-16,30H,11-14H2,1-2H3,(H,27,31);3-4,10H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide?
4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide has a molecular weight of 620.56 g/mol, XLogP of 7.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethylphenol;N-(4-fluorophenyl)-4-[4-(4-hydroxy-2,5-dimethylphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 159089116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).